CID 45479489

3,5-bisdiphosphoinositol-1d-myo-inositol 2,3,4,6-tetrakisphosphate

Structural Information

Molecular Formula
C6H20O30P8
SMILES
[C@@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1?,2-,3-,4?,5-,6+/m1/s1
InChIKey
HHQOOERQSFJGEP-KMSFHJIMSA-N
Compound name
[(1R,3S,4R,6R)-3-[hydroxy(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

819.794 Da
Monoisotopic Mass

-12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.80128 221.4
[M+Na]+ 842.78322 225.3
[M+NH4]+ 837.82782 222.2
[M+K]+ 858.75716 225.9
[M-H]- 818.78672 216.7
[M+Na-2H]- 840.76867 217.8
[M]+ 819.79345 220.2
[M]- 819.79455 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.